6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid

C12H24O3S — CID 106714500

IUPAC6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid
SMILESCOCCCSCCCCC(C)(C)C(=O)O
InChIInChI=1S/C12H24O3S/c1-12(2,11(13)14)7-4-5-9-16-10-6-8-15-3/h4-10H2,1-3H3,(H,13,14)
InChIKeyUMRZLMYIWUPXKC-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.04
Rot. Bonds10

About 6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid

6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid (PubChem CID 106714500) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid
PubChem CID106714500
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid
SMILESCOCCCSCCCCC(C)(C)C(=O)O
InChIInChI=1S/C12H24O3S/c1-12(2,11(13)14)7-4-5-9-16-10-6-8-15-3/h4-10H2,1-3H3,(H,13,14)
InChIKeyUMRZLMYIWUPXKC-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid
CID 65252904
methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate
CID 55261313
6-[3-methoxypropyl(methyl)amino]-2,2-dimethylhexanoic acid
CID 106714036
3-(3-methoxypropylsulfanyl)propanoic acid
CID 60779029
6-(3-methoxypropylsulfanyl)hexan-2-one
CID 63855950
ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63857434
3-(5-methoxypentylsulfanyl)propanoic acid
CID 57305032
6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714509
5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid
CID 22743191
2-(4-methoxybutylsulfanyl)acetic acid
CID 104646818
2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 106807566
6-(3-methoxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64807379

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid (CID 106714500) is 6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid is COCCCSCCCCC(C)(C)C(=O)O.
What is the InChIKey of 6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid?
The InChIKey is UMRZLMYIWUPXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-12(2,11(13)14)7-4-5-9-16-10-6-8-15-3/h4-10H2,1-3H3,(H,13,14).
What are the key properties of 6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid?
6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid has a molecular weight of 248.39 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).